One of my students noticed an inconsistency in basdiv.f which might be a source of a problem she has (or not), see below. For certain the code and comments appear to be inconsistent:

read(*,*) n if((iarb(1).eq.1).and.(n(1).ne.n(2))) then write(*,*) 'Lattice symmetry requires equal mesh in x and y direction' goto 123 endif if((iarb(2).eq.1).and.(n(1).ne.n(3))) then write(*,*) 'Lattice symmetry requires equal mesh in x and z direction' goto 123 endif if((iarb(3).eq.1).and.(n(1).ne.n(3))) then write(*,*) 'Lattice symmetry requires equal mesh in y and z direction' goto 123 endif endif Suggestions? ---------- Forwarded message ---------- From: Tassie Andersen <tasskand...@gmail.com> Date: Tue, Sep 6, 2016 at 12:21 PM Subject: Likely source/s of stupid kgen error To: Laurence Marks <l-ma...@northwestern.edu> Hello Laurie, I think I may have found the source/s of the kgen error I described. I searched for the exact error message in $WIENROOT/SRC_kgen and found something helpful in basdiv.f . From what I can tell this file takes in some variables, one of which describes whether the unit cell has any equal length dimensions (x ,y , z), this is described in the heading info by 'IARB' . The problem is that later, when it checks the values of IARB (and can generate a subsequent error message) it uses the following routine with cases to check against : if(NMSHP.le.0) then 123 write(*,*) " Specify 3 mesh-divisions (n1,n2,n3):" read(*,*) n if((iarb(1).eq.1).and.(n(1).ne.n(2))) then write(*,*) 'Lattice symmetry requires equal mesh in x and y direction' goto 123 endif if((iarb(2).eq.1).and.(n(1).ne.n(3))) then write(*,*) 'Lattice symmetry requires equal mesh in x and z direction' goto 123 endif if((iarb(3).eq.1).and.(n(1).ne.n(3))) then write(*,*) 'Lattice symmetry requires equal mesh in y and z direction' goto 123 endif endif NMSHP=(N(1)+1)*(N(2)+1)*(N(3)+1) RETURN END Notice that case 'if((iarb(2).eq.1).and.(n(1).ne.n(3))) then' and 'if((iarb(3).eq.1).and.(n(1).ne.n(3))) then' have the same requirements for variable n. This should probably be the following instead (if I'm reading correctly): if(NMSHP.le.0) then 123 write(*,*) " Specify 3 mesh-divisions (n1,n2,n3):" read(*,*) n if((iarb(1).eq.1).and.(n(1).ne.n(2))) then write(*,*) 'Lattice symmetry requires equal mesh in x and y direction' goto 123 endif if((iarb(2).eq.1).and.(n(2).ne.n(3))) then write(*,*) 'Lattice symmetry requires equal mesh in x and z direction' goto 123 endif if((iarb(3).eq.1).and.(n(1).ne.n(3))) then write(*,*) 'Lattice symmetry requires equal mesh in y and z direction' goto 123 endif endif NMSHP=(N(1)+1)*(N(2)+1)*(N(3)+1) RETURN END However, in the intro commented text there's a note saying '2 and 3 are reversed?' so I'm not sure is IARB(2)=1 specifies if y = z or if x = z (vice versa with IARB(3) = 1). So either the fix I propose or the corresponding one for the iarb(3) condition needs to be altered. However, this doesn't solve the root of the problem (though it is annoying and keeps you from entering the proper values). The real issue is that my structure, where x=y=/=z should have iarb(1)=1 and iarb(2), iarb(3) =/= 1. Somehow iarb(2) is being set to 1 in this particular case (but not others with a different symmetry group). The only file I can find that sets IARB values is bravai.f (or birken.f or bravai_bla, but these two don't seem to be called ever). I can't figure out where it's messing it up though. It'd be good to print all three IARB values after bravai.f runs to check it but I'm not sure how to do that. Any suggestions are appreciated. So it seems there are at least 2 issues. Regards, Tassie -- Professor Laurence Marks "Research is to see what everybody else has seen, and to think what nobody else has thought", Albert Szent-Gyorgi www.numis.northwestern.edu ; Corrosion in 4D: MURI4D.numis.northwestern.edu Partner of the CFW 100% program for gender equity, www.cfw.org/100-percent Co-Editor, Acta Cryst A _______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html